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Compound Detail

CHEMBL353384

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C(=C/c1cccc2ccccc12)\c1ccncc1

Basic Information

ChEMBL ID CHEMBL353384
Phase Preclinical
Structure Type MOL
InChI Key FLKDRTOVVLNOLV-CMDGGOBGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
4.41
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N
MW 231.30
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.3 4.8 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5000.0 nM 5.3 Inhibitory activity was determined 6737426
Unchecked IC50 = 50000.0 nM 4.3 Inhibitory activity was determined 6737426

Literature References

PubMed DOI Target Context # Activities
6737426 10.1021/jm00373a002 Unchecked 3

Data from ChEMBL 36 via Core Engine